5-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one

C40H50FN5O2 — CID 21023758

About 5-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one

5-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one (PubChem CID 21023758) has the molecular formula C40H50FN5O2 and a molecular weight of 651.87 g/mol. Its IUPAC name is 5-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one.

Molecular Properties

• Compound Name: 5-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one
• PubChem CID: 21023758
• Molecular Formula: C40H50FN5O2
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.39
• IUPAC Name: 5-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one
• SMILES: NC(CCC(Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C40H50FN5O2/c41-36-16-11-31(12-17-36)25-34(15-18-37(42)26-32-13-19-38(20-14-32)48-27-33-7-3-1-4-8-33)39(47)45-23-21-40(22-24-45,28-46-30-43-29-44-46)35-9-5-2-6-10-35/h1,3-4,7-8,11-14,16-17,19-20,29-30,34-35,37H,2,5-6,9-10,15,18,21-28,42H2
• InChIKey: PLHPHXGNVYWIRS-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.87
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one?

The IUPAC name of 5-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one (CID 21023758) is 5-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one.

What is the SMILES notation for 5-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one?

The canonical SMILES for 5-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one is NC(CCC(Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 5-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one?

The InChIKey is PLHPHXGNVYWIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50FN5O2/c41-36-16-11-31(12-17-36)25-34(15-18-37(42)26-32-13-19-38(20-14-32)48-27-33-7-3-1-4-8-33)39(47)45-23-21-40(22-24-45,28-46-30-43-29-44-46)35-9-5-2-6-10-35/h1,3-4,7-8,11-14,16-17,19-20,29-30,34-35,37H,2,5-6,9-10,15,18,21-28,42H2.

What are the key properties of 5-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one?

5-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one has a molecular weight of 651.87 g/mol, XLogP of 7.39, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[(4-fluorophenyl)methyl]-6-(4-phenylmethoxyphenyl)hexan-1-one is sourced from PubChem (CID 21023758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).